2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid

C12H17F3N2O3S — CID 64863209

IUPAC2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1CCOCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c1-8(2)9-5-16-11(21-6-10(18)19)17(9)3-4-20-7-12(13,14)15/h5,8H,3-4,6-7H2,1-2H3,(H,18,19)
InChIKeyMDPRNOIRLGOPBC-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.76
Rot. Bonds8

About 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 64863209) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID64863209
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1CCOCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c1-8(2)9-5-16-11(21-6-10(18)19)17(9)3-4-20-7-12(13,14)15/h5,8H,3-4,6-7H2,1-2H3,(H,18,19)
InChIKeyMDPRNOIRLGOPBC-UHFFFAOYSA-N
XLogP2.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 64863209) is 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1CCOCC(F)(F)F.
What is the InChIKey of 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is MDPRNOIRLGOPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-8(2)9-5-16-11(21-6-10(18)19)17(9)3-4-20-7-12(13,14)15/h5,8H,3-4,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 326.34 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64863209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).